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(3S)-3-[(tert-butoxycarbonyl)amino]-3-(2,4-dichlorophenyl)propanoic acid

(3S)-3-[(tert-butoxycarbonyl)amino]-3-(2,4-dichlorophenyl)propanoic acid

CAS: 499995-81-2

Formula: C14H17Cl2NO4

SMILES: CC(C)(C)OC(=O)N[C@@H](CC(O)=O)C1=CC=C(Cl)C=C1Cl

IUPAC: (3S)-3-{[(tert-butoxy)carbonyl]amino}-3-(2,4-dichlorophenyl)propanoic acid

InChI: InChI=1S/C14H17Cl2NO4/c1-14(2,3)21-13(20)17-11(7-12(18)19)9-5-4-8(15)6-10(9)16/h4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19)/t11-/m0/s1

Composition: C (50.32%), H (5.13%), Cl (21.22%), N (4.19%), O (19.15%)

Molar Mass: 334.19

Atom Count: 38

Heavy Atom Count: 21

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 1
Exact Mass 333.0534634
Formal Charge 0
FSP3 0.43
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 2
InChIKey FYFDBWTUQWRLDK-NSHDSACASA-N
Lipinski's Rule of Five 1
Molar Refractivity 79.47
Topological Polar Surface Area 75.63
Polarizability 31.36
Ring Count 1
Rotatable Bond Count 6

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